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ORCIDJournal of Chemical Information and Computer Sciences, Volume 36
Volume 36, Number 1, January 1996
- Jaroslav Kahovec:
Segment Nomenclature of Organic Compounds. 1-6
- Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto
:
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 1. A Study of the Problem. 7-15 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto:
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 2. A Proposed Strategy. 16-24 - Jun Xu:
GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, and Maximal Common Substructure Match and Its Applications. 25-34 - Murali S. Shanker:
Using Neural Networks To Predict the Onset of Diabetes Mellitus. 35-41 - Sergey Vyazovkin, David Dollimore:
Linear and Nonlinear Procedures in Isoconversional Computations of the Activation Energy of Nonisothermal Reactions in Solids. 42-45 - Robert C. Schweitzer, Gary W. Small:
Performance Enhancement of Vector-Based Search Systems: Application to Carbon-13 Nuclear Magnetic Resonance Chemical Shift Prediction. 46-53 - Elena V. Konstantinova:
The Discrimination Ability of Some Topological and Information Distance Indices for Graphs of Unbranched Hexagonal Systems. 54-57 - Brooke E. Mitchell, Peter C. Jurs:
Computer Assisted Simulation of 13C Nuclear Magnetic Spectra of Monosaccharides. 58-64 - István Lukovits:
Indicators for Atoms Included in Cycles. 65-68 - Christoph Klawun, Charles L. Wilkins:
Optimization of Functional Group Prediction from Infrared Spectra Using Neural Networks. 69-81 - Chang-Yu Hu, Lu Xu:
On Highly Discriminating Molecular Topological Index. 82-90 - Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Enumeration of Poly-5-catafusenes Representing a Class of Catacondensed Polycyclic Conjugated Hydrocarbons. 91-99 - Jon M. Sutter, Peter C. Jurs:
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure-Property Relationship. 100-107 - Maurice Chastrette, Dominique Cretin, Chafei El Aïdi:
Structure-Odor Relationships: Using Neural Networks in the Estimation of Camphoraceous or Fruity Odors and Olfactory Thresholds of Aliphatic Alcohols. 108-113 - Vu Nguyen-Cong, Bernd M. Rode:
Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations. 114-117 - Simon K. Kearsley, Susan Sallamack, Eugene M. Fluder, Joseph D. Andose, Ralph T. Mosley, Robert P. Sheridan:
Chemical Similarity Using Physiochemical Property Descriptors. 118-127 - Robert P. Sheridan, Michael D. Miller, Dennis J. Underwood, Simon K. Kearsley:
Chemical Similarity Using Geometric Atom Pair Descriptors. 128-136 - David E. Clark, Michael A. Firth, Christopher W. Murray:
MOLMAKER: De Novo Generation of 3D Databases for Use in Drug Design. 137-145 - Milan Soskic, Dejan Plavsic, Nenad Trinajstic:
2-Difluoromethylthio-4, 6-bis(monoalkylamino)-1, 3, 5-triazines as Inhibitors of Hill Reaction: A QSAR Study with Orthogonalized Descriptors. 146-150 - William R. Smith:
HSC Chemistry for Windows, 2.0. 151-152 - Abby L. Parrill:
gNMR version 3 for Macintosh. 153-153 - Stephen R. Heller:
WebAuthor 1.0. 154-154 - Daniel Dewey, Ed Vitz:
A Jump Start Course in C++ Programming. By James W. Cooper and Richard B. Lam. Wiley-Interscience: New York, 1994, 278 pp, ISBN 0-471-03171-2. 155 - Gordon G. Cash:
Exploring QSAR. By Corwin Hansch, Albert Leo, and David Hoekman. American Chemical Society, Washington, DC, 1995, 2 Vols. 155-156
Volume 36, Number 2, March 1996
- Shin-ichi Sasaki:
Bill MilneEditor, JCICS. 157 - Shin-ichi Sasaki:
Reflections. 158 - David J. Wild, Peter Willett:
Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm. 159-167 - Deborah L. Clouser, Peter C. Jurs:
Simulation of the 13C Nuclear Magnetic Resonance Spectra of Ribonucleosides Using Multiple Linear Regression Analysis and Neural Networks. 168-172 - Hiroko Satoh, Kimito Funatsu:
Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton. 173-184 - Toshiro Kimura, Yoshikatsu Miyashita, Kimito Funatsu, Shin-ichi Sasaki:
Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression. 185-189 - Kimito Funatsu, Shin-ichi Sasaki:
Recent Advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Functions for Examination of Candidates. 190-204 - Stephen R. Heller:
Chemistry on the Internet-the Road to Everywhere and Nowhere. 205-213 - I. Ruisanchez, P. Potokar, Jure Zupan, V. Smolej:
Classification of Energy Dispersion X-ray Spectra of Mineralogical Samples by Artificial Neural Networks. 214-220 - Martin Will, Winfried Fachinger, Joachim R. Richert:
Fully Automated Structure Elucidation - A Spectroscopist's Dream Comes True. 221-227 - Daniel P. Dolata, David R. Spina, Matthew T. Stahl:
Conformational Searching and Modeling of Transition States. 228-230 - Morton E. Munk, Mark S. Madison, Ernest W. Robb:
The Neural Network as a Tool for Multispectral Interpretation. 231-238 - Renate Bürgin Schaller, Morton E. Munk, Ernö Pretsch:
Spectra Estimation for Computer-Aided Structure Determination. 239-243 - Reinhard Neudert, Michael Penk:
Enhanced Structure Elucidation. 244-248 - Christoph Klawun, Charles L. Wilkins:
Joint Neural Network Interpretation of Infrared and Mass Spectra. 249-257 - Carlos Adriel Del Carpio:
A Parallel Genetic Algorithm for Polypeptide Three Dimensional Structure Prediction. A Transputer Implementation. 258-269 - Shinsaku Fujita:
The Sphericity Concept for an Orbit of Bonds. Formulation of Chirogenic Sites in a Homospheric Orbit and of Bond-Differentiating Chiral Reactions with Applications to C60-Adducts. 270-285 - Yoshimi Isu, Umpei Nagashima, Tomoo Aoyama, Haruo Hosoya:
Development of Neural Network Simulator for Structure-Activity Correlation of Molecules (NECO). Prediction of Endo/Exo Substitution of Norbornane Derivatives and of Carcinogenic Activity of PAHs from 13C-NMR Shifts. 286-293 - Hideyuki Masui, Mototsugu Yoshida:
SPECTRA: A Spectral Information Management System Featuring a Novel Combined Search Function. 294-298 - Yukio Yoneda:
CHEMO Notation. A Line Notation for Organic Compounds Following IUPAC Nomenclature. 299-309 - Robert C. Schweitzer, Gary W. Small:
Enhanced Structural Encoding Algorithm for Database Retrievals of Carbon-13 Nuclear Magnetic Resonance Chemical Shifts. 310-322 - Kurt Varmuza, Wolfgang Werther:
Mass Spectral Classifiers for Supporting Systematic Structure Elucidation. 323-333 - Jan H. Schuur, Paul Selzer, Johann Gasteiger:
The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity. 334-344
Volume 36, Number 3, May 1996
- Edward C. Kirby, Dennis H. Rouvray:
Sixth International Conference on Mathematical Chemistry. 345-346 - Krystyna T. Balinska, Henryk Galina, Louis V. Quintas, Jerzy Szymanski:
A Kinetic Approach to the Random f-Graph Process with Nonuniform Edge Probabilities. 347-350 - M. Lawrence Ellzey Jr.:
Symmetry-Adapted Bases of Matrix Spaces Applied to Quantum Chemistry. 351-355 - Jerry Ray Dias:
Molecular Orbital Functional Groups, 3. Subspectrality in the Eigenvalues of Linear Polyene Molecules and Related Aspects. 356-360 - Jerry Ray Dias:
Formula Periodic Tables-Their Construction and Related Symmetries. 361-366 - Shu-Kun Lin:
Correlation of Entropy with Similarity and Symmetry. 367-376 - Laurence M. Nxumalo, M. Andrzejak, T. A. Ford:
The Vibrational Spectra of the Boron Halides and Their Molecular Complexes, 3. Ab Initio Predictions of the Structures, Energetics, and Mulliken Atomic Charges of the Complexes of Boron Trifluoride with Some Linear Nitrogen Donors. 377-384 - Seymour B. Elk:
Orismology (the Science of Defining Words) and the Geometrical Foundations of Chemistry, 4. Polycyclic Compounds. 385-392 - Alexander I. Korobov:
The Concept of the Individual Chemical for Reacting Berthollide Compounds: The Loss of Certainty. 393-395 - Chris M. Carlson, Richard John Cavanaugh, Ray A. Hefferlin, George V. Zhuvikin:
Periodic Systems of Molecular States from the Boson Group Dynamics of SO(3) × SU(2)s. 396-398 - Ray A. Hefferlin, A. V. Sepman, George V. Zhuvikin:
Molecular Multiplets of Alkaline Atoms. 399-401 - Evgenii A. Smolenskii, Peter P. Aristov, Sergey Ya. Itshenko, Sergey A. Shpilkin, Sergey N. Maximoff:
Role of Wave Functions' Nodal Surfaces in Interpretation of the Pauli Principle. 402-408 - Sergey A. Shpilkin, Evgenii A. Smolenskii, Nikolai S. Zefirov:
Topological Structure of the Configuration Space and the Separation of Spin and Spatial Variables for N-Electron Systems. 409-412 - Thomas Wieland, Adalbert Kerber, Reinhard Laue:
Principles of the Generation of Constitutional and Configurational Isomers. 413-419 - H.-Y. Zhu, Douglas J. Klein, István Lukovits:
Extensions of the Wiener Number. 420-428 - Milan Randic, Marko Razinger:
Molecular Shapes and Chirality. 429-441 - Douglas Lloyd:
What Is Aromaticity? 442-447 - Serge S. Tratch, Nikolai S. Zefirov:
Algebraic Chirality Criteria and Their Application to Chirality Classification in Rigid Molecular Systems. 448-464 - Horia F. Pop, Costel Sârbu, Ossi Horowitz, D. Dumitrescu:
A Fuzzy Classification of the Chemical Elements. 465-482 - Irene Luque Ruiz, Jrene L. Cruz Soto, Miguel Ángel Gómez-Nieto:
Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures, 3. An Error Handler. 483-490 - John Figueras:
Computer Coding of Configuration. 491-496 - Qiwei Zhu, Martin J. Stillman:
Expert Systems and Analytical Chemistry: Recent Progress in the ACexpert Project. 497-509 - John L. Schultz, Edward S. Wilks:
Orientation and Nomenclature of Multiple Radicals in Comb, Star, and Other Polymers with Multichain End Groups. 510-515 - Vladimir Kvasnicka, Jiri Pospichal:
Simulated Annealing Construction of Molecular Graphs with Required Properties. 516-526 - Vladimir R. Rosenfeld, Ivan Gutman:
A New Recursion Relation for the Characteristic Polynomial of a Molecular Graph. 527-530 - Jun Liu, Yuansheng Jiang:
Embedding in Benzenoid Hydrocarbons. 531-534 - Mircea V. Diudea:
Walk Numbers eWM: Wiener-Type Numbers of Higher Rank. 535-540 - Ivan Gutman, Ernesto Estrada:
Topological Indices Based on the Line Graph of the Molecular Graph. 541-543 - James H. Hamburg, David E. Booth, G. Jay Weinroth:
A Neural Network Approach to the Detection of Nuclear Material Losses. 544-553 - Robert Ponec:
Similarity Approach to Chemical Reactivity. Overlap Determinant Method in the Chemistry of Complex Reactions with Coarctate Transition States. 554-558 - Tetsuo Morikawa:
Bond Ordering Relation. Incompatibility between Bonds, Essential Single/Double Bonds, and the Nonexistence of Kekulé Structures in Molecular Subgraphs. 559-562 - Doug Barnum, Jonathan Greene, Andrew Smellie, Peter Sprague:
Identification of Common Functional Configurations Among Molecules. 563-571 - Robert D. Brown, Yvonne C. Martin:
Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. 572-584 - Kuo-Bin Li, Bryan C. Sanctuary:
Automated Extracting of Amino Acid Spin Systems in Proteins Using 3D HCCH-COSY/TOCSY Spectroscopy and Constrained Partitioning Algorithm (CPA). 585-593 - Raymond S. Ochs, Amer Qureschi, Adam Sycz, James Vorbach:
A Computerized Metabolic Map, 2. Relational Structure, Extended Modeling, and a Graphical Interface. 594-601 - Paul G. Mezey, Zhigniew Zimpel, Peter Warburton, P. Duane Walker, Donald G. Irvine, D. George Dixon, Bruce M. Greenberg:
A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs. 602-611 - Ovidiu Ivanciuc:
HyperChem Release 4.5 for Windows. 612-614 - Peggy Vogue:
Syracuse Research Corporation's Environmental Fate Data Bases. 615 - Charles L. Citroen:
EndNote Plus and EndLink 2.0: Database Manager, Bibliography Maker, and Importer of Search Results, New Versions. 616-618 - Jiri Pospichal:
Fuzzy Sets and Fuzzy Logic: Theory and Applications. By George J. Klir and Bo Yuan. Prentice Hall: Upper Saddle River, NJ, 1995, 574 pp, ISBN 0-13-101171-5. 619 - Bruce Slutsky:
Handbook of Plastic and Rubber Additives: An International Guide to More Than 13, 000 Products by Trade Name, Chemical, Function and Manufacturer. Compiled by Michael Ash and Irene Ash. Gower: Aldershot, Hampshire, England, 1995, 1340 pp, ISBN 0-566-07594-6. 619 - D. Eric Walters:
Modern Conformational Analysis. Elucidating Novel Exciting Molecular Structures. Helena Dodziuk. VCH: New York, 1995, 264 pp, ISBN 1-56081-689-9. 619 - K.-B. Rhyu, H. C. Patel, Anton J. Hopfinger:
A 3D-QSAR Study of Anticoccidial Triazines Using Molecular Shape Analysis [J. Chem. Inf. Comput. Sci 35, 771-778 (1995)]. 620 - Xiaofeng Guo, Fuji Zhang, Jon Brunvoll, Bjørg N. Cyvin, Sven J. Cyvin:
Concealed Non-Kekuléan Benzenoids [J. Chem. Inf. Comput. Sci 35, 226-232 (1995)]. 620
Volume 36, Number 4, July 1996
- Philip N. Judson, John Fox, Paul J. Krause:
Using New Reasoning Technology in Chemical Information Systems. 621-624 - Yehudit Judy Dori, Mira Hameiri:
"The Mole Environment"-Development and Implementation of Studyware. 625-628 - Nitza Barnea, Yehudit Judy Dori:
Computerized Molecular Modeling as a Tool To Improve Chemistry Teaching. 629-636 - Ahmad Eghbaldar, Thomas P. Forrest, Daniel Cabrol-Bass, Aimé Cambon, Jean-Marie Guigonis:
Identification of Structural Features from Mass Spectrometry Using a Neural Network Approach: Application to Trimethylsilyl Derivatives Used for Medical Diagnosis. 637-643 - Ovidiu Ivanciuc, Jean-Pierre Rabine, Daniel Cabrol-Bass, Annick Panaye, Jean-Pierre Doucet:
13C NMR Chemical Shift Prediction of sp2 Carbon Atoms in Acyclic Alkenes Using Neural Networks. 644-653 - Bo Tao Fan, Alain Barbu, Annick Panaye, Jean-Pierre Doucet:
Detection of Constitutionally Equivalent Sites from a Connection Table. 654-659 - Alexis S. Ivanov, Andrey B. Rumjantsev, Vladlen S. Skvortsov, Alexander I. Archakov:
Education Program for Macromolecules Structure Examination. 660-663 - A. E. Medvedev, Alexis S. Ivanov, A. V. Veselovsky, Vladlen S. Skvortsov, Alexander I. Archakov:
QSAR Analysis of Indole Analogues as Monoamine Oxidase Inhibitors. 664-671 - Walter Karcher, Stoyan Karabunarliev:
The Use of Computer Based Structure-Activity Relationships in the Risk Assessment of Industrial Chemicals. 672-677 - Christopher Le Bret:
Rebuilding Connectivity Matrices from Two-Atom Fragments Using the Genetic Algorithm. 678-683 - Frédéric Bouyer, Gérard Picard, Jean-Jacques Legendre:
Computational Chemistry: A Way To Reach Spectroscopic and Thermodynamic Data for Exotic Compounds. 684-693 - Jaroslaw Polanski:
Neural Nets for the Simulation of Molecular Recognition within MS-Windows Environment. 694-705 - V. Viossat, A. Dereigne:
Spreadsheet and Computing Language for a Chemical Application. 706-710 - Claus-Wilhelm von der Lieth, Klaus Stumpf-Nothof, Ursula Prior:
A Bond Flexibility Index Derived from the Constitution of Molecules. 711-716 - Valéry Larue, Josyane Gharbi-Benarous, Francine Acher, Robert Azerad, Jean-Pierre Girault:
Conformational Study in Water by NMR and Molecular Modeling of Cyclic Glutamic Acid Analogues as Probes of Vitamin K Dependent Carboxylase. 717-725 - George W. A. Milne, Shaomeng Wang, Marc C. Nicklaus:
Molecular Modeling in the Discovery of Drug Leads. 726-730 - Jean-Loup Faulon:
Stochastic Generator of Chemical Structure, 2. Using Simulated Annealing To Search the Space of Constitutional Isomers. 731-740 - Igor I. Strokov, Konstantin S. Lebedev:
A New Modular Architecture for Chemical Structure Elucidation Systems. 741-745 - David A. Fletcher, Robert F. McMeeking, Donald Parkin:
The United Kingdom Chemical Database Service. 746-749 - David J. Cummins, C. Webster Andrews, James A. Bentley, Michael Cory:
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds. 750-763 - Gary Wiggins:
Caught in a CrossFire: Academic Libraries and Beilstein. 764-769 - Geert J. Postma, Bas van Bakel, Gerrit Kateman:
Automatic Extraction of Analytical Chemical Information. System Description, Inventory of Tasks and Problems, and Preliminary Results. 770-785 - John L. Schultz, Edward S. Wilks:
A Nomenclature and Structural Representation System for Ladder and Spiro Polymers. 786-793 - Igor V. Tetko, Alessandro E. P. Villa, David J. Livingstone:
Neural Network Studies, 2. Variable Selection. 794-803 - Hedi Nefati, Jean-Michel Cense, Jean-Jacques Legendre:
Prediction of the Impact Sensitivity by Neural Networks. 804-810 - Thierry Laidboeur, Daniel Cabrol-Bass, Ovidiu Ivanciuc:
Determination of Topological Equivalence Classes of Atoms and Bonds in C20-C60 Fullerenes Using a New Prolog Coding Program. 811-821 - Milan Kunz:
Inverting Laplace-Kirchhoff Matrices from Their Roots. 822-824 - Bor Plestenjak, Tomaz Pisanski, Ante Graovac:
Generating Fullerenes at Random. 825-828 - Milan Soskic, Dejan Plavsic, Nenad Trinajstic:
Link between Orthogonal and Standard Multiple Linear Regression Models. 829-832 - Mircea V. Diudea:
Wiener and Hyper-Wiener Numbers in a Single Matrix. 833-836